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CAS 1453071-47-0 N-(9-Cyclopropyl-1-oxononyl)-N-hydroxy-β-alanine molecular structure lightbox
CAS RN: 1453071-47-0

N-(9-Cyclopropyl-1-oxononyl)-N-hydroxy-β-alanine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250213 1mg Out of stock 5-7 business days Inquiry
  • Product code: ICTC3134
  • Purity/Analytical Methods: >80.0%(HPLC)
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1453071-47-0 / 3-[9-cyclopropylnonanoyl(hydroxy)amino]propanoic acid

Standard CAS: 1453071-47-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1453071-47-0
Multi CAS
No
Molecular Formula
C15H27NO4
Molecular Weight
285.380000
Exact Mass
285.194008
SMILES
C1CC1CCCCCCCCC(=O)N(CCC(=O)O)O
InChI
InChI=1S/C15H27NO4/c17-14(16(20)12-11-15(18)19)8-6-4-2-1-3-5-7-13-9-10-13/h13,20H,1-12H2,(H,18,19)
InChIKey
NEHSERYKENINRH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.87
Rotatable bonds
12
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.41
TPSA
77.84

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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